Ferrocene, 1,1'-dichloro-
- Formula: C10H8Cl2Fe
- Molecular weight: 254.922
- IUPAC Standard InChI: InChI=1S/2C5H4Cl.Fe/c2*6-5-3-1-2-4-5;/h2*1-4H;
- IUPAC Standard InChIKey: PTJIFWUGNVPVAF-UHFFFAOYSA-N
- CAS Registry Number: 1293-67-0
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: 1,1'-Dichloroferrocene
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Gas phase ion energetics data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 6.97 ± 0.05 | PI | Barfuss, Emrich, et al., 1990 | LL |
| 7.1 ± 0.1 | EI | Barfuss, Emrich, et al., 1990 | LL |
| 7.03 | PE | Evans, Green, et al., 1972 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C5H4+ | 19.1 ± 0.3 | ? | EI | Barfuss, Emrich, et al., 1990 | LL |
| C5H4ClFe+ | 15.4 ± 0.3 | ? | EI | Barfuss, Emrich, et al., 1990 | LL |
| C5H4ClFe+ | 13.7 ± 0.1 | ? | PI | Barfuss, Emrich, et al., 1990 | LL |
| C5H4Fe+ | 18.3 ± 0.3 | ? | EI | Barfuss, Emrich, et al., 1990 | LL |
| C8H6+ | 15.5 ± 0.3 | ? | EI | Barfuss, Emrich, et al., 1990 | LL |
| C8H6+ | 13.6 ± 0.1 | ? | PI | Barfuss, Emrich, et al., 1990 | LL |
| C10H8+ | 11.7 ± 0.2 | ? | EI | Barfuss, Emrich, et al., 1990 | LL |
| C10H8+ | ≤11.2 | ? | PI | Barfuss, Emrich, et al., 1990 | LL |
| C10H8Fe+ | 12.2 ± 0.3 | ? | EI | Barfuss, Emrich, et al., 1990 | LL |
| C10H8Fe+ | 12.7 ± 0.1 | ? | PI | Barfuss, Emrich, et al., 1990 | LL |
| Fe+ | 13.7 ± 0.1 | ? | PI | Barfuss, Emrich, et al., 1990 | LL |
| Fe+ | 15.4 ± 0.3 | ? | EI | Barfuss, Emrich, et al., 1990 | LL |
References
Go To: Top, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Barfuss, Emrich, et al., 1990
Barfuss, S.; Emrich, R.-H.; Hirschwald, W.; Dowben, P.A.; Boag, N.M.,
A mass spectrometric investigation of chloro-, bromo- and methyl-ferrocenes by electron and photon impact ionisation,
J. Org. Chem., 1990, 391, 209. [all data]
Evans, Green, et al., 1972
Evans, S.; Green, M.L.H.; Jewitt, B.; Orchard, A.F.; Pygall, C.F.,
Electronic structure of metal complexes containing π-cyclopentadienyl and related ligands,
J. Chem. Soc. Faraday Trans. 2, 1972, 68, 1847. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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